N-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide

C28H34ClN5O3S — CID 127026350

IUPACN-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide
SMILESCN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C28H34ClN5O3S/c1-31(2)15-20-34(22-23-7-4-3-5-8-23)38(36,37)27-13-11-25(12-14-27)30-28(35)33-18-16-32(17-19-33)26-10-6-9-24(29)21-26/h3-14,21H,15-20,22H2,1-2H3,(H,30,35)
InChIKeyLQOJVFVDIIDILZ-UHFFFAOYSA-N
MW556.13 g/mol
LogP4.45
Rot. Bonds9

About N-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide

N-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide (PubChem CID 127026350) has the molecular formula C28H34ClN5O3S and a molecular weight of 556.13 g/mol. Its IUPAC name is N-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide
PubChem CID127026350
Molecular FormulaC28H34ClN5O3S
Molecular Weight556.13 g/mol
Exact Mass555.21
IUPAC NameN-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide
SMILESCN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C28H34ClN5O3S/c1-31(2)15-20-34(22-23-7-4-3-5-8-23)38(36,37)27-13-11-25(12-14-27)30-28(35)33-18-16-32(17-19-33)26-10-6-9-24(29)21-26/h3-14,21H,15-20,22H2,1-2H3,(H,30,35)
InChIKeyLQOJVFVDIIDILZ-UHFFFAOYSA-N
XLogP4.45
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.13
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide (CID 127026350) is N-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide is CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of N-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide?
The InChIKey is LQOJVFVDIIDILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O3S/c1-31(2)15-20-34(22-23-7-4-3-5-8-23)38(36,37)27-13-11-25(12-14-27)30-28(35)33-18-16-32(17-19-33)26-10-6-9-24(29)21-26/h3-14,21H,15-20,22H2,1-2H3,(H,30,35).
What are the key properties of N-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide?
N-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide has a molecular weight of 556.13 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 127026350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).